@MOLECULE DB03583 54 58 1 SMALL USER_CHARGES @ATOM 1 S1 0.4460 3.9660 -0.1899 S 1 noname -0.1152 2 O1 -0.2652 5.4034 -0.1558 O.2 1 noname -0.1975 3 O2 1.5315 3.9777 -1.3730 O.2 1 noname -0.1975 4 N1 1.2209 3.5833 1.3379 N.3 1 noname 0.0081 5 C1 -0.7686 2.7260 -0.4747 C.2 1 noname 0.0252 6 C2 1.3759 4.7599 2.2654 C.3 1 noname 0.0190 7 C3 2.3791 2.6755 1.0565 C.3 1 noname 0.0190 8 C4 -1.5127 2.2258 0.6263 C.2 1 noname 0.0441 9 C5 -0.9596 2.2488 -1.8046 C.2 1 noname 0.0305 10 C6 2.7099 4.8011 3.0817 C.3 1 noname -0.0127 11 C7 3.7426 3.4312 1.0559 C.3 1 noname -0.0127 12 C8 -2.4500 1.1914 0.3650 C.2 1 noname 0.0139 13 C9 -1.9405 1.2625 -2.0944 C.2 1 noname -0.0043 14 C10 3.9592 4.3611 2.2765 C.3 1 noname 0.0566 15 C11 -3.2255 0.3788 1.1879 C.2 1 noname 0.0538 16 C12 -2.6687 0.7942 -0.9704 C.2 1 noname 0.0309 17 O3 4.6907 5.5093 1.8730 O.3 1 noname -0.3929 18 C13 -4.1278 -0.3447 0.3041 C.2 1 noname 0.1062 19 C14 -3.1128 0.1290 2.5199 C.2 1 noname -0.0378 20 N2 -3.6700 -0.0810 -1.0137 N.3 1 noname -0.1295 21 O4 -5.1035 -1.0518 0.6365 O.2 1 noname -0.2738 22 N3 -3.8386 -0.8423 3.0995 N.3 1 noname -0.0234 23 C15 -2.1662 0.7091 3.4914 C.3 1 noname 0.1241 24 C16 -3.3685 -1.1079 4.3186 C.2 1 noname -0.0177 25 O5 -2.4375 2.0921 3.7224 O.3 1 noname -0.3795 26 C17 -2.4355 -0.1134 4.6849 C.2 1 noname -0.0398 27 C18 -0.6730 0.4618 3.1154 C.3 1 noname -0.0264 28 C19 -3.6219 -2.2482 5.1327 C.2 1 noname -0.0567 29 C20 -1.8066 -0.1202 5.9754 C.2 1 noname -0.0485 30 C21 -2.9242 -2.3091 6.3778 C.2 1 noname -0.0623 31 C22 -2.0559 -1.2540 6.8018 C.2 1 noname -0.0813 32 H1 1.3933 5.6299 1.6090 H 1 noname 0.0446 33 H2 0.5751 4.6443 2.9959 H 1 noname 0.0446 34 H3 2.4065 1.9745 1.8908 H 1 noname 0.0446 35 H4 2.2200 2.3095 0.0422 H 1 noname 0.0446 36 H5 -1.3701 2.6204 1.6323 H 1 noname 0.0646 37 H6 -0.3455 2.6447 -2.6134 H 1 noname 0.0639 38 H7 2.8762 5.8490 3.3312 H 1 noname 0.0306 39 H8 2.5981 4.0628 3.8758 H 1 noname 0.0306 40 H9 4.5097 2.6608 1.1344 H 1 noname 0.0306 41 H10 3.7177 4.0889 0.1870 H 1 noname 0.0306 42 H11 -2.1210 0.8927 -3.1038 H 1 noname 0.0640 43 H12 4.5835 3.8014 2.9729 H 1 noname 0.0601 44 H13 4.9938 5.9850 2.6498 H 1 noname 0.2104 45 H14 -4.0157 -0.4698 -1.8793 H 1 noname 0.1374 46 H15 -4.6286 -1.3086 2.6770 H 1 noname 0.1340 47 H16 -2.4701 2.2583 4.6673 H 1 noname 0.2118 48 H17 -0.0807 0.3637 4.0251 H 1 noname 0.0267 49 H18 -0.5928 -0.4536 2.5291 H 1 noname 0.0267 50 H19 -0.3020 1.3024 2.5291 H 1 noname 0.0267 51 H20 -4.3121 -3.0317 4.8198 H 1 noname 0.0639 52 H21 -1.1693 0.6974 6.3123 H 1 noname 0.0627 53 H22 -3.0575 -3.1805 7.0189 H 1 noname 0.0623 54 H23 -1.5732 -1.3154 7.7771 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 11 14 1 15 12 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 15 18 1 20 15 19 2 21 16 20 1 22 18 21 2 23 18 20 1 24 19 22 1 25 19 23 1 26 22 24 1 27 23 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 24 26 2 32 26 29 1 33 28 30 2 34 29 31 2 35 30 31 1 36 6 32 1 37 6 33 1 38 7 34 1 39 7 35 1 40 8 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 13 42 1 47 14 43 1 48 17 44 1 49 20 45 1 50 22 46 1 51 25 47 1 52 27 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 29 52 1 57 30 53 1 58 31 54 1 @SUBSTRUCTURE 1 noname 1